GENERAL INFO

Title: 000105537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -579.613572541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1806 0.3635 -0.6533 2.3052

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8921 -74.1076 -75.7453 -8.4965 4.3139 -0.5542

JOB |

Energies

Energy Value Units
SCF Done: -579.613609640 Eh
Zero-point correction 0.263587 Eh
Thermal correction to Energy 0.279949 Eh
Thermal correction to Enthalpy 0.280894 Eh
Thermal correction to Gibbs Free Energy 0.216057 Eh
Sum of electronic and zero-point Energies -579.350022 Eh
Sum of electronic and thermal Energies -579.333660 Eh
Sum of electronic and thermal Enthalpies -579.332716 Eh
Sum of electronic and thermal Free Energies -579.397552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1203 0.5926 0.6848 2.3056

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7521 -76.1185 -75.9434 10.4024 4.5775 -0.1264

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